4-tert-butylbenzamide;tert-butylbenzene;4-tert-butylbenzonitrile;1-tert-butyl-4-phenoxybenzene;3-[(1-cyclopropyl-2,2-dimethylpropoxy)-difluoromethyl]pyridine;2-[(1-cyclopropyl-2,2-dimethylpropoxy)methyl]pyridine;2,4-dichloro-1-(2,2-dimethylpropoxymethyl)benzene;3-[3,3-dimethylbutan-2-yloxy(difluoro)methyl]pyridine;2-(3,3-dimethylbutan-2-yloxymethyl)pyridine;3,3-dimethylbut-1-ynylcyclopropane;1-(2,2-dimethylpropoxy)ethylbenzene;1-(2,2-dimethylpropoxymethyl)-2,4-dimethylbenzene;2-(2,2-dimethylpropoxymethyl)-5-methyl-1,3,4-oxadiazole;2-(2,2-dimethylpropoxymethyl)-5-methylpyridine;4-(2,2-dimethylpropoxymethyl)pyridine;ethyl 3-tert-butylbenzoate;2,5,5-trimethylhex-3-yn-2-ol

C202H294Cl2F4N10O16 — CID 157164987

IUPAC4-tert-butylbenzamide;tert-butylbenzene;4-tert-butylbenzonitrile;1-tert-butyl-4-phenoxybenzene;3-[(1-cyclopropyl-2,2-dimethylpropoxy)-difluoromethyl]pyridine;2-[(1-cyclopropyl-2,2-dimethylpropoxy)methyl]pyridine;2,4-dichloro-1-(2,2-dimethylpropoxymethyl)benzene;3-[3,3-dimethylbutan-2-yloxy(difluoro)methyl]pyridine;2-(3,3-dimethylbutan-2-yloxymethyl)pyridine;3,3-dimethylbut-1-ynylcyclopropane;1-(2,2-dimethylpropoxy)ethylbenzene;1-(2,2-dimethylpropoxymethyl)-2,4-dimethylbenzene;2-(2,2-dimethylpropoxymethyl)-5-methyl-1,3,4-oxadiazole;2-(2,2-dimethylpropoxymethyl)-5-methylpyridine;4-(2,2-dimethylpropoxymethyl)pyridine;ethyl 3-tert-butylbenzoate;2,5,5-trimethylhex-3-yn-2-ol
SMILESCC(C)(C)C#CC(C)(C)O.CC(C)(C)C#CC1CC1.CC(C)(C)C(OC(F)(F)c1cccnc1)C1CC1.CC(C)(C)C(OCc1ccccn1)C1CC1.CC(C)(C)COCc1ccc(Cl)cc1Cl.CC(C)(C)COCc1ccncc1.CC(C)(C)c1ccc(C#N)cc1.CC(C)(C)c1ccc(C(N)=O)cc1.CC(C)(C)c1ccc(Oc2ccccc2)cc1.CC(C)(C)c1ccccc1.CC(OC(F)(F)c1cccnc1)C(C)(C)C.CC(OCC(C)(C)C)c1ccccc1.CC(OCc1ccccn1)C(C)(C)C.CCOC(=O)c1cccc(C(C)(C)C)c1.Cc1ccc(COCC(C)(C)C)c(C)c1.Cc1ccc(COCC(C)(C)C)nc1.Cc1nnc(COCC(C)(C)C)o1
InChIInChI=1S/C16H18O.C14H19F2NO.C14H21NO.C14H22O.C13H18O2.C13H20O.C12H16Cl2O.C12H17F2NO.2C12H19NO.C11H17NO.C11H15NO.C11H13N.C10H14.C9H16N2O2.C9H16O.C9H14/c1-16(2,3)13-9-11-15(12-10-13)17-14-7-5-4-6-8-14;1-13(2,3)12(10-6-7-10)18-14(15,16)11-5-4-8-17-9-11;1-14(2,3)13(11-7-8-11)16-10-12-6-4-5-9-15-12;1-11-6-7-13(12(2)8-11)9-15-10-14(3,4)5;1-5-15-12(14)10-7-6-8-11(9-10)13(2,3)4;1-11(14-10-13(2,3)4)12-8-6-5-7-9-12;1-12(2,3)8-15-7-9-4-5-10(13)6-11(9)14;1-9(11(2,3)4)16-12(13,14)10-6-5-7-15-8-10;1-10-5-6-11(13-7-10)8-14-9-12(2,3)4;1-10(12(2,3)4)14-9-11-7-5-6-8-13-11;1-11(2,3)9-13-8-10-4-6-12-7-5-10;1-11(2,3)9-6-4-8(5-7-9)10(12)13;1-11(2,3)10-6-4-9(8-12)5-7-10;1-10(2,3)9-7-5-4-6-8-9;1-7-10-11-8(13-7)5-12-6-9(2,3)4;1-8(2,3)6-7-9(4,5)10;1-9(2,3)7-6-8-4-5-8/h4-12H,1-3H3;4-5,8-10,12H,6-7H2,1-3H3;4-6,9,11,13H,7-8,10H2,1-3H3;6-8H,9-10H2,1-5H3;6-9H,5H2,1-4H3;5-9,11H,10H2,1-4H3;4-6H,7-8H2,1-3H3;5-9H,1-4H3;5-7H,8-9H2,1-4H3;5-8,10H,9H2,1-4H3;4-7H,8-9H2,1-3H3;4-7H,1-3H3,(H2,12,13);4-7H,1-3H3;4-8H,1-3H3;5-6H2,1-4H3;10H,1-5H3;8H,4-5H2,1-3H3
InChIKeyAMUMCNKGROJWLS-UHFFFAOYSA-N
MW3265.53 g/mol
LogP53.89
Rot. Bonds37

About 4-tert-butylbenzamide;tert-butylbenzene;4-tert-butylbenzonitrile;1-tert-butyl-4-phenoxybenzene;3-[(1-cyclopropyl-2,2-dimethylpropoxy)-difluoromethyl]pyridine;2-[(1-cyclopropyl-2,2-dimethylpropoxy)methyl]pyridine;2,4-dichloro-1-(2,2-dimethylpropoxymethyl)benzene;3-[3,3-dimethylbutan-2-yloxy(difluoro)methyl]pyridine;2-(3,3-dimethylbutan-2-yloxymethyl)pyridine;3,3-dimethylbut-1-ynylcyclopropane;1-(2,2-dimethylpropoxy)ethylbenzene;1-(2,2-dimethylpropoxymethyl)-2,4-dimethylbenzene;2-(2,2-dimethylpropoxymethyl)-5-methyl-1,3,4-oxadiazole;2-(2,2-dimethylpropoxymethyl)-5-methylpyridine;4-(2,2-dimethylpropoxymethyl)pyridine;ethyl 3-tert-butylbenzoate;2,5,5-trimethylhex-3-yn-2-ol

4-tert-butylbenzamide;tert-butylbenzene;4-tert-butylbenzonitrile;1-tert-butyl-4-phenoxybenzene;3-[(1-cyclopropyl-2,2-dimethylpropoxy)-difluoromethyl]pyridine;2-[(1-cyclopropyl-2,2-dimethylpropoxy)methyl]pyridine;2,4-dichloro-1-(2,2-dimethylpropoxymethyl)benzene;3-[3,3-dimethylbutan-2-yloxy(difluoro)methyl]pyridine;2-(3,3-dimethylbutan-2-yloxymethyl)pyridine;3,3-dimethylbut-1-ynylcyclopropane;1-(2,2-dimethylpropoxy)ethylbenzene;1-(2,2-dimethylpropoxymethyl)-2,4-dimethylbenzene;2-(2,2-dimethylpropoxymethyl)-5-methyl-1,3,4-oxadiazole;2-(2,2-dimethylpropoxymethyl)-5-methylpyridine;4-(2,2-dimethylpropoxymethyl)pyridine;ethyl 3-tert-butylbenzoate;2,5,5-trimethylhex-3-yn-2-ol (PubChem CID 157164987) has the molecular formula C202H294Cl2F4N10O16 and a molecular weight of 3265.53 g/mol. Its IUPAC name is 4-tert-butylbenzamide;tert-butylbenzene;4-tert-butylbenzonitrile;1-tert-butyl-4-phenoxybenzene;3-[(1-cyclopropyl-2,2-dimethylpropoxy)-difluoromethyl]pyridine;2-[(1-cyclopropyl-2,2-dimethylpropoxy)methyl]pyridine;2,4-dichloro-1-(2,2-dimethylpropoxymethyl)benzene;3-[3,3-dimethylbutan-2-yloxy(difluoro)methyl]pyridine;2-(3,3-dimethylbutan-2-yloxymethyl)pyridine;3,3-dimethylbut-1-ynylcyclopropane;1-(2,2-dimethylpropoxy)ethylbenzene;1-(2,2-dimethylpropoxymethyl)-2,4-dimethylbenzene;2-(2,2-dimethylpropoxymethyl)-5-methyl-1,3,4-oxadiazole;2-(2,2-dimethylpropoxymethyl)-5-methylpyridine;4-(2,2-dimethylpropoxymethyl)pyridine;ethyl 3-tert-butylbenzoate;2,5,5-trimethylhex-3-yn-2-ol.

Molecular Properties

Compound Name4-tert-butylbenzamide;tert-butylbenzene;4-tert-butylbenzonitrile;1-tert-butyl-4-phenoxybenzene;3-[(1-cyclopropyl-2,2-dimethylpropoxy)-difluoromethyl]pyridine;2-[(1-cyclopropyl-2,2-dimethylpropoxy)methyl]pyridine;2,4-dichloro-1-(2,2-dimethylpropoxymethyl)benzene;3-[3,3-dimethylbutan-2-yloxy(difluoro)methyl]pyridine;2-(3,3-dimethylbutan-2-yloxymethyl)pyridine;3,3-dimethylbut-1-ynylcyclopropane;1-(2,2-dimethylpropoxy)ethylbenzene;1-(2,2-dimethylpropoxymethyl)-2,4-dimethylbenzene;2-(2,2-dimethylpropoxymethyl)-5-methyl-1,3,4-oxadiazole;2-(2,2-dimethylpropoxymethyl)-5-methylpyridine;4-(2,2-dimethylpropoxymethyl)pyridine;ethyl 3-tert-butylbenzoate;2,5,5-trimethylhex-3-yn-2-ol
PubChem CID157164987
Molecular FormulaC202H294Cl2F4N10O16
Molecular Weight3265.53 g/mol
Exact Mass3262.18
IUPAC Name4-tert-butylbenzamide;tert-butylbenzene;4-tert-butylbenzonitrile;1-tert-butyl-4-phenoxybenzene;3-[(1-cyclopropyl-2,2-dimethylpropoxy)-difluoromethyl]pyridine;2-[(1-cyclopropyl-2,2-dimethylpropoxy)methyl]pyridine;2,4-dichloro-1-(2,2-dimethylpropoxymethyl)benzene;3-[3,3-dimethylbutan-2-yloxy(difluoro)methyl]pyridine;2-(3,3-dimethylbutan-2-yloxymethyl)pyridine;3,3-dimethylbut-1-ynylcyclopropane;1-(2,2-dimethylpropoxy)ethylbenzene;1-(2,2-dimethylpropoxymethyl)-2,4-dimethylbenzene;2-(2,2-dimethylpropoxymethyl)-5-methyl-1,3,4-oxadiazole;2-(2,2-dimethylpropoxymethyl)-5-methylpyridine;4-(2,2-dimethylpropoxymethyl)pyridine;ethyl 3-tert-butylbenzoate;2,5,5-trimethylhex-3-yn-2-ol
SMILESCC(C)(C)C#CC(C)(C)O.CC(C)(C)C#CC1CC1.CC(C)(C)C(OC(F)(F)c1cccnc1)C1CC1.CC(C)(C)C(OCc1ccccn1)C1CC1.CC(C)(C)COCc1ccc(Cl)cc1Cl.CC(C)(C)COCc1ccncc1.CC(C)(C)c1ccc(C#N)cc1.CC(C)(C)c1ccc(C(N)=O)cc1.CC(C)(C)c1ccc(Oc2ccccc2)cc1.CC(C)(C)c1ccccc1.CC(OC(F)(F)c1cccnc1)C(C)(C)C.CC(OCC(C)(C)C)c1ccccc1.CC(OCc1ccccn1)C(C)(C)C.CCOC(=O)c1cccc(C(C)(C)C)c1.Cc1ccc(COCC(C)(C)C)c(C)c1.Cc1ccc(COCC(C)(C)C)nc1.Cc1nnc(COCC(C)(C)C)o1
InChIInChI=1S/C16H18O.C14H19F2NO.C14H21NO.C14H22O.C13H18O2.C13H20O.C12H16Cl2O.C12H17F2NO.2C12H19NO.C11H17NO.C11H15NO.C11H13N.C10H14.C9H16N2O2.C9H16O.C9H14/c1-16(2,3)13-9-11-15(12-10-13)17-14-7-5-4-6-8-14;1-13(2,3)12(10-6-7-10)18-14(15,16)11-5-4-8-17-9-11;1-14(2,3)13(11-7-8-11)16-10-12-6-4-5-9-15-12;1-11-6-7-13(12(2)8-11)9-15-10-14(3,4)5;1-5-15-12(14)10-7-6-8-11(9-10)13(2,3)4;1-11(14-10-13(2,3)4)12-8-6-5-7-9-12;1-12(2,3)8-15-7-9-4-5-10(13)6-11(9)14;1-9(11(2,3)4)16-12(13,14)10-6-5-7-15-8-10;1-10-5-6-11(13-7-10)8-14-9-12(2,3)4;1-10(12(2,3)4)14-9-11-7-5-6-8-13-11;1-11(2,3)9-13-8-10-4-6-12-7-5-10;1-11(2,3)9-6-4-8(5-7-9)10(12)13;1-11(2,3)10-6-4-9(8-12)5-7-10;1-10(2,3)9-7-5-4-6-8-9;1-7-10-11-8(13-7)5-12-6-9(2,3)4;1-8(2,3)6-7-9(4,5)10;1-9(2,3)7-6-8-4-5-8/h4-12H,1-3H3;4-5,8-10,12H,6-7H2,1-3H3;4-6,9,11,13H,7-8,10H2,1-3H3;6-8H,9-10H2,1-5H3;6-9H,5H2,1-4H3;5-9,11H,10H2,1-4H3;4-6H,7-8H2,1-3H3;5-9H,1-4H3;5-7H,8-9H2,1-4H3;5-8,10H,9H2,1-4H3;4-7H,8-9H2,1-3H3;4-7H,1-3H3,(H2,12,13);4-7H,1-3H3;4-8H,1-3H3;5-6H2,1-4H3;10H,1-5H3;8H,4-5H2,1-3H3
InChIKeyAMUMCNKGROJWLS-UHFFFAOYSA-N
XLogP53.89
TPSA331.20 Ų
H-Bond Donors2
H-Bond Acceptors25
Rotatable Bonds37
Heavy Atoms234
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003265.53
LogP ≤ 553.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-tert-butylbenzamide;tert-butylbenzene;4-tert-butylbenzonitrile;1-tert-butyl-4-phenoxybenzene;3-[(1-cyclopropyl-2,2-dimethylpropoxy)-difluoromethyl]pyridine;2-[(1-cyclopropyl-2,2-dimethylpropoxy)methyl]pyridine;2,4-dichloro-1-(2,2-dimethylpropoxymethyl)benzene;3-[3,3-dimethylbutan-2-yloxy(difluoro)methyl]pyridine;2-(3,3-dimethylbutan-2-yloxymethyl)pyridine;3,3-dimethylbut-1-ynylcyclopropane;1-(2,2-dimethylpropoxy)ethylbenzene;1-(2,2-dimethylpropoxymethyl)-2,4-dimethylbenzene;2-(2,2-dimethylpropoxymethyl)-5-methyl-1,3,4-oxadiazole;2-(2,2-dimethylpropoxymethyl)-5-methylpyridine;4-(2,2-dimethylpropoxymethyl)pyridine;ethyl 3-tert-butylbenzoate;2,5,5-trimethylhex-3-yn-2-ol with MolForge

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Related Compounds

4-Tert-butylbenzamide;tert-butylbenzene;3-tert-butylbenzoic acid;4-tert-butylbenzoic acid;4-tert-butylbenzonitrile;1-tert-butyl-4-chloro-2-fluorobenzene;1-tert-butyl-4-phenoxybenzene;1-tert-butyl-4-(trifluoromethoxy)benzene;3-[(1-cyclopropyl-2,2-dimethylpropoxy)-difluoromethyl]pyridine;2-[(1-cyclopropyl-2,2-dimethylpropoxy)methyl]pyridine;3-[3,3-dimethylbutan-2-yloxy(difluoro)methyl]pyridine;3,3-dimethylbut-1-ynylcyclopropane;1-(2,2-dimethylpropoxymethyl)-2,4-dimethylbenzene;2-(2,2-dimethylpropoxymethyl)-5-methylpyridine;ethyl 3-tert-butylbenzoate;2,5,5-trimethylhex-3-yn-2-ol
CID 159921049
4-Tert-butylbenzamide;tert-butylbenzene;4-tert-butylbenzonitrile;1-tert-butyl-4-phenoxybenzene;2-[(1-cyclopropyl-2,2-dimethylpropoxy)-difluoromethyl]pyridine;2-[(1-cyclopropyl-2,2-dimethylpropoxy)methyl]pyridine;2,4-dichloro-1-(2,2-dimethylpropoxymethyl)benzene;3-[3,3-dimethylbutan-2-yloxy(difluoro)methyl]pyridine;2-(3,3-dimethylbutan-2-yloxymethyl)pyridine;3,3-dimethylbut-1-ynylcyclopropane;1-(2,2-dimethylpropoxy)ethylbenzene;1-(2,2-dimethylpropoxymethyl)-2,4-dimethylbenzene;2-(2,2-dimethylpropoxymethyl)-5-methylpyridine;4-(2,2-dimethylpropoxymethyl)pyridine;ethyl 3-tert-butylbenzoate;2,5,5-trimethylhex-3-yn-2-ol
CID 160894932
4-Tert-butylbenzamide;tert-butylbenzene;3-tert-butylbenzoic acid;4-tert-butylbenzoic acid;4-tert-butylbenzonitrile;1-tert-butyl-4-chloro-2-fluorobenzene;1-tert-butyl-4-phenoxybenzene;1-tert-butyl-4-(trifluoromethoxy)benzene;1-tert-butyl-4-(trifluoromethyl)benzene;3-[(1-cyclopropyl-2,2-dimethylpropoxy)-difluoromethyl]pyridine;2-[(1-cyclopropyl-2,2-dimethylpropoxy)methyl]pyridine;3-[3,3-dimethylbutan-2-yloxy(difluoro)methyl]pyridine;3,3-dimethylbut-1-ynylcyclopropane;1-(2,2-dimethylpropoxymethyl)-2,4-dimethylbenzene;2-(2,2-dimethylpropoxymethyl)-5-methylpyridine;ethyl 3-tert-butylbenzoate;2,5,5-trimethylhex-3-yn-2-ol
CID 161273409

Frequently Asked Questions

What is the IUPAC name of 4-tert-butylbenzamide;tert-butylbenzene;4-tert-butylbenzonitrile;1-tert-butyl-4-phenoxybenzene;3-[(1-cyclopropyl-2,2-dimethylpropoxy)-difluoromethyl]pyridine;2-[(1-cyclopropyl-2,2-dimethylpropoxy)methyl]pyridine;2,4-dichloro-1-(2,2-dimethylpropoxymethyl)benzene;3-[3,3-dimethylbutan-2-yloxy(difluoro)methyl]pyridine;2-(3,3-dimethylbutan-2-yloxymethyl)pyridine;3,3-dimethylbut-1-ynylcyclopropane;1-(2,2-dimethylpropoxy)ethylbenzene;1-(2,2-dimethylpropoxymethyl)-2,4-dimethylbenzene;2-(2,2-dimethylpropoxymethyl)-5-methyl-1,3,4-oxadiazole;2-(2,2-dimethylpropoxymethyl)-5-methylpyridine;4-(2,2-dimethylpropoxymethyl)pyridine;ethyl 3-tert-butylbenzoate;2,5,5-trimethylhex-3-yn-2-ol?
The IUPAC name of 4-tert-butylbenzamide;tert-butylbenzene;4-tert-butylbenzonitrile;1-tert-butyl-4-phenoxybenzene;3-[(1-cyclopropyl-2,2-dimethylpropoxy)-difluoromethyl]pyridine;2-[(1-cyclopropyl-2,2-dimethylpropoxy)methyl]pyridine;2,4-dichloro-1-(2,2-dimethylpropoxymethyl)benzene;3-[3,3-dimethylbutan-2-yloxy(difluoro)methyl]pyridine;2-(3,3-dimethylbutan-2-yloxymethyl)pyridine;3,3-dimethylbut-1-ynylcyclopropane;1-(2,2-dimethylpropoxy)ethylbenzene;1-(2,2-dimethylpropoxymethyl)-2,4-dimethylbenzene;2-(2,2-dimethylpropoxymethyl)-5-methyl-1,3,4-oxadiazole;2-(2,2-dimethylpropoxymethyl)-5-methylpyridine;4-(2,2-dimethylpropoxymethyl)pyridine;ethyl 3-tert-butylbenzoate;2,5,5-trimethylhex-3-yn-2-ol (CID 157164987) is 4-tert-butylbenzamide;tert-butylbenzene;4-tert-butylbenzonitrile;1-tert-butyl-4-phenoxybenzene;3-[(1-cyclopropyl-2,2-dimethylpropoxy)-difluoromethyl]pyridine;2-[(1-cyclopropyl-2,2-dimethylpropoxy)methyl]pyridine;2,4-dichloro-1-(2,2-dimethylpropoxymethyl)benzene;3-[3,3-dimethylbutan-2-yloxy(difluoro)methyl]pyridine;2-(3,3-dimethylbutan-2-yloxymethyl)pyridine;3,3-dimethylbut-1-ynylcyclopropane;1-(2,2-dimethylpropoxy)ethylbenzene;1-(2,2-dimethylpropoxymethyl)-2,4-dimethylbenzene;2-(2,2-dimethylpropoxymethyl)-5-methyl-1,3,4-oxadiazole;2-(2,2-dimethylpropoxymethyl)-5-methylpyridine;4-(2,2-dimethylpropoxymethyl)pyridine;ethyl 3-tert-butylbenzoate;2,5,5-trimethylhex-3-yn-2-ol.
What is the SMILES notation for 4-tert-butylbenzamide;tert-butylbenzene;4-tert-butylbenzonitrile;1-tert-butyl-4-phenoxybenzene;3-[(1-cyclopropyl-2,2-dimethylpropoxy)-difluoromethyl]pyridine;2-[(1-cyclopropyl-2,2-dimethylpropoxy)methyl]pyridine;2,4-dichloro-1-(2,2-dimethylpropoxymethyl)benzene;3-[3,3-dimethylbutan-2-yloxy(difluoro)methyl]pyridine;2-(3,3-dimethylbutan-2-yloxymethyl)pyridine;3,3-dimethylbut-1-ynylcyclopropane;1-(2,2-dimethylpropoxy)ethylbenzene;1-(2,2-dimethylpropoxymethyl)-2,4-dimethylbenzene;2-(2,2-dimethylpropoxymethyl)-5-methyl-1,3,4-oxadiazole;2-(2,2-dimethylpropoxymethyl)-5-methylpyridine;4-(2,2-dimethylpropoxymethyl)pyridine;ethyl 3-tert-butylbenzoate;2,5,5-trimethylhex-3-yn-2-ol?
The canonical SMILES for 4-tert-butylbenzamide;tert-butylbenzene;4-tert-butylbenzonitrile;1-tert-butyl-4-phenoxybenzene;3-[(1-cyclopropyl-2,2-dimethylpropoxy)-difluoromethyl]pyridine;2-[(1-cyclopropyl-2,2-dimethylpropoxy)methyl]pyridine;2,4-dichloro-1-(2,2-dimethylpropoxymethyl)benzene;3-[3,3-dimethylbutan-2-yloxy(difluoro)methyl]pyridine;2-(3,3-dimethylbutan-2-yloxymethyl)pyridine;3,3-dimethylbut-1-ynylcyclopropane;1-(2,2-dimethylpropoxy)ethylbenzene;1-(2,2-dimethylpropoxymethyl)-2,4-dimethylbenzene;2-(2,2-dimethylpropoxymethyl)-5-methyl-1,3,4-oxadiazole;2-(2,2-dimethylpropoxymethyl)-5-methylpyridine;4-(2,2-dimethylpropoxymethyl)pyridine;ethyl 3-tert-butylbenzoate;2,5,5-trimethylhex-3-yn-2-ol is CC(C)(C)C#CC(C)(C)O.CC(C)(C)C#CC1CC1.CC(C)(C)C(OC(F)(F)c1cccnc1)C1CC1.CC(C)(C)C(OCc1ccccn1)C1CC1.CC(C)(C)COCc1ccc(Cl)cc1Cl.CC(C)(C)COCc1ccncc1.CC(C)(C)c1ccc(C#N)cc1.CC(C)(C)c1ccc(C(N)=O)cc1.CC(C)(C)c1ccc(Oc2ccccc2)cc1.CC(C)(C)c1ccccc1.CC(OC(F)(F)c1cccnc1)C(C)(C)C.CC(OCC(C)(C)C)c1ccccc1.CC(OCc1ccccn1)C(C)(C)C.CCOC(=O)c1cccc(C(C)(C)C)c1.Cc1ccc(COCC(C)(C)C)c(C)c1.Cc1ccc(COCC(C)(C)C)nc1.Cc1nnc(COCC(C)(C)C)o1.
What is the InChIKey of 4-tert-butylbenzamide;tert-butylbenzene;4-tert-butylbenzonitrile;1-tert-butyl-4-phenoxybenzene;3-[(1-cyclopropyl-2,2-dimethylpropoxy)-difluoromethyl]pyridine;2-[(1-cyclopropyl-2,2-dimethylpropoxy)methyl]pyridine;2,4-dichloro-1-(2,2-dimethylpropoxymethyl)benzene;3-[3,3-dimethylbutan-2-yloxy(difluoro)methyl]pyridine;2-(3,3-dimethylbutan-2-yloxymethyl)pyridine;3,3-dimethylbut-1-ynylcyclopropane;1-(2,2-dimethylpropoxy)ethylbenzene;1-(2,2-dimethylpropoxymethyl)-2,4-dimethylbenzene;2-(2,2-dimethylpropoxymethyl)-5-methyl-1,3,4-oxadiazole;2-(2,2-dimethylpropoxymethyl)-5-methylpyridine;4-(2,2-dimethylpropoxymethyl)pyridine;ethyl 3-tert-butylbenzoate;2,5,5-trimethylhex-3-yn-2-ol?
The InChIKey is AMUMCNKGROJWLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O.C14H19F2NO.C14H21NO.C14H22O.C13H18O2.C13H20O.C12H16Cl2O.C12H17F2NO.2C12H19NO.C11H17NO.C11H15NO.C11H13N.C10H14.C9H16N2O2.C9H16O.C9H14/c1-16(2,3)13-9-11-15(12-10-13)17-14-7-5-4-6-8-14;1-13(2,3)12(10-6-7-10)18-14(15,16)11-5-4-8-17-9-11;1-14(2,3)13(11-7-8-11)16-10-12-6-4-5-9-15-12;1-11-6-7-13(12(2)8-11)9-15-10-14(3,4)5;1-5-15-12(14)10-7-6-8-11(9-10)13(2,3)4;1-11(14-10-13(2,3)4)12-8-6-5-7-9-12;1-12(2,3)8-15-7-9-4-5-10(13)6-11(9)14;1-9(11(2,3)4)16-12(13,14)10-6-5-7-15-8-10;1-10-5-6-11(13-7-10)8-14-9-12(2,3)4;1-10(12(2,3)4)14-9-11-7-5-6-8-13-11;1-11(2,3)9-13-8-10-4-6-12-7-5-10;1-11(2,3)9-6-4-8(5-7-9)10(12)13;1-11(2,3)10-6-4-9(8-12)5-7-10;1-10(2,3)9-7-5-4-6-8-9;1-7-10-11-8(13-7)5-12-6-9(2,3)4;1-8(2,3)6-7-9(4,5)10;1-9(2,3)7-6-8-4-5-8/h4-12H,1-3H3;4-5,8-10,12H,6-7H2,1-3H3;4-6,9,11,13H,7-8,10H2,1-3H3;6-8H,9-10H2,1-5H3;6-9H,5H2,1-4H3;5-9,11H,10H2,1-4H3;4-6H,7-8H2,1-3H3;5-9H,1-4H3;5-7H,8-9H2,1-4H3;5-8,10H,9H2,1-4H3;4-7H,8-9H2,1-3H3;4-7H,1-3H3,(H2,12,13);4-7H,1-3H3;4-8H,1-3H3;5-6H2,1-4H3;10H,1-5H3;8H,4-5H2,1-3H3.
What are the key properties of 4-tert-butylbenzamide;tert-butylbenzene;4-tert-butylbenzonitrile;1-tert-butyl-4-phenoxybenzene;3-[(1-cyclopropyl-2,2-dimethylpropoxy)-difluoromethyl]pyridine;2-[(1-cyclopropyl-2,2-dimethylpropoxy)methyl]pyridine;2,4-dichloro-1-(2,2-dimethylpropoxymethyl)benzene;3-[3,3-dimethylbutan-2-yloxy(difluoro)methyl]pyridine;2-(3,3-dimethylbutan-2-yloxymethyl)pyridine;3,3-dimethylbut-1-ynylcyclopropane;1-(2,2-dimethylpropoxy)ethylbenzene;1-(2,2-dimethylpropoxymethyl)-2,4-dimethylbenzene;2-(2,2-dimethylpropoxymethyl)-5-methyl-1,3,4-oxadiazole;2-(2,2-dimethylpropoxymethyl)-5-methylpyridine;4-(2,2-dimethylpropoxymethyl)pyridine;ethyl 3-tert-butylbenzoate;2,5,5-trimethylhex-3-yn-2-ol?
4-tert-butylbenzamide;tert-butylbenzene;4-tert-butylbenzonitrile;1-tert-butyl-4-phenoxybenzene;3-[(1-cyclopropyl-2,2-dimethylpropoxy)-difluoromethyl]pyridine;2-[(1-cyclopropyl-2,2-dimethylpropoxy)methyl]pyridine;2,4-dichloro-1-(2,2-dimethylpropoxymethyl)benzene;3-[3,3-dimethylbutan-2-yloxy(difluoro)methyl]pyridine;2-(3,3-dimethylbutan-2-yloxymethyl)pyridine;3,3-dimethylbut-1-ynylcyclopropane;1-(2,2-dimethylpropoxy)ethylbenzene;1-(2,2-dimethylpropoxymethyl)-2,4-dimethylbenzene;2-(2,2-dimethylpropoxymethyl)-5-methyl-1,3,4-oxadiazole;2-(2,2-dimethylpropoxymethyl)-5-methylpyridine;4-(2,2-dimethylpropoxymethyl)pyridine;ethyl 3-tert-butylbenzoate;2,5,5-trimethylhex-3-yn-2-ol has a molecular weight of 3265.53 g/mol, XLogP of 53.89, 37 rotatable bonds, 2 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butylbenzamide;tert-butylbenzene;4-tert-butylbenzonitrile;1-tert-butyl-4-phenoxybenzene;3-[(1-cyclopropyl-2,2-dimethylpropoxy)-difluoromethyl]pyridine;2-[(1-cyclopropyl-2,2-dimethylpropoxy)methyl]pyridine;2,4-dichloro-1-(2,2-dimethylpropoxymethyl)benzene;3-[3,3-dimethylbutan-2-yloxy(difluoro)methyl]pyridine;2-(3,3-dimethylbutan-2-yloxymethyl)pyridine;3,3-dimethylbut-1-ynylcyclopropane;1-(2,2-dimethylpropoxy)ethylbenzene;1-(2,2-dimethylpropoxymethyl)-2,4-dimethylbenzene;2-(2,2-dimethylpropoxymethyl)-5-methyl-1,3,4-oxadiazole;2-(2,2-dimethylpropoxymethyl)-5-methylpyridine;4-(2,2-dimethylpropoxymethyl)pyridine;ethyl 3-tert-butylbenzoate;2,5,5-trimethylhex-3-yn-2-ol is sourced from PubChem (CID 157164987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).